2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase编号: 448611
• 分子式: C17H26FN3O4S
• 平均质量: 387.4694432
• 单一同位素质量: 387.16280555
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CNS(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C17H26FN3O4S/c1-12-6-15(18)4-5-16(12)26(24,25)19-7-17(23)21-9-13(8-20(2)3)14(10-21)11-22/h4-6,13-14,19,22H,7-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: QFDWHFTWXGQCTE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC传统名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethanesulfonamido
• 别名: N-{2-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-fluoro-2-methylbenzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.013541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6603422
• LogD (pH = 7.4): -2.176506
• Log P: -0.7098535
• 摩尔折射率: 97.9412 cm^3
• 极化性: 38.174194 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6